Volume 84, Number 5, December 2008
|Number of page(s)||5|
|Section||Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties|
|Published online||12 December 2008|
Combining the hybrid functional method with dynamical mean-field theory
Department of Physics and Astronomy, Rutgers University - 136 Frelinghuysen Road, Piscataway, NJ 08854, USA
Corresponding author: firstname.lastname@example.org
Accepted: 31 October 2008
We present a new method to compute the electronic structure of correlated materials combining the hybrid functional method with the dynamical mean-field theory. As a test example of the method we study cerium sesquioxide, a strongly correlated Mott band insulator. The hybrid functional part improves the magnitude of the pd-band gap which is underestimated in the standard approximations to density functional theory while the dynamical mean-field theory part splits the -electron spectra into a lower and an upper Hubbard band.
PACS: 71.15.-m – Methods of electronic structure calculations / 71.27.+a – Strongly correlated electron systems; heavy fermions
© EPLA, 2008
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